Benzyl 4-aminobutanoate
c1ccc(cc1)COC(=O)CCCN
InChI=1S/C11H15NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2
XBOKVZLSXVZKLI-UHFFFAOYSA-N
CSID:1295109, http://www.chemspider.com/Chemical-Structure.1295109.html (accessed 08:55, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.06 (Adapted Stein & Brown method) Melting Pt (deg C): 75.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00084 (Modified Grain method) Subcooled liquid VP: 0.00254 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.107e+004 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5120.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-009 atm-m3/mole Group Method: 6.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.014E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1116 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9588 (weeks ) Biowin4 (Primary Survey Model) : 3.8461 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6479 Biowin6 (MITI Non-Linear Model): 0.7054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9969 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.339 Pa (0.00254 mm Hg) Log Koa (Koawin est ): 8.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-006 Octanol/air (Koa) model: 9.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00032 Mackay model : 0.000708 Octanol/air (Koa) model: 0.00723 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7927 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.226 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 660.3 Log Koc: 2.820 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec Kb Half-Life at pH 8: 38.228 days Kb Half-Life at pH 7: 1.047 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.526 (BCF = 3.357) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.326E+007 hours (5.523E+005 days) Half-Life from Model Lake : 1.446E+008 hours (6.025E+006 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00126 6.45 1000 Water 28 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 661 hr
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